benzene;carbon monoxide;chromium;oct-4-yne

C16H20CrO2 — CID 134898914

IUPACbenzene;carbon monoxide;chromium;oct-4-yne
SMILESCCCC#CCCC.[C-]#[O+].[C-]#[O+].[Cr].c1ccccc1
InChIInChI=1S/C8H14.C6H6.2CO.Cr/c1-3-5-7-8-6-4-2;1-2-4-6-5-3-1;2*1-2;/h3-6H2,1-2H3;1-6H;;;
InChIKeyWPUZCRDNOPYWJI-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.20
Rot. Bonds2

About benzene;carbon monoxide;chromium;oct-4-yne

benzene;carbon monoxide;chromium;oct-4-yne (PubChem CID 134898914) has the molecular formula C16H20CrO2 and a molecular weight of 296.33 g/mol. Its IUPAC name is benzene;carbon monoxide;chromium;oct-4-yne.

Molecular Properties

Compound Namebenzene;carbon monoxide;chromium;oct-4-yne
PubChem CID134898914
Molecular FormulaC16H20CrO2
Molecular Weight296.33 g/mol
Exact Mass296.09
IUPAC Namebenzene;carbon monoxide;chromium;oct-4-yne
SMILESCCCC#CCCC.[C-]#[O+].[C-]#[O+].[Cr].c1ccccc1
InChIInChI=1S/C8H14.C6H6.2CO.Cr/c1-3-5-7-8-6-4-2;1-2-4-6-5-3-1;2*1-2;/h3-6H2,1-2H3;1-6H;;;
InChIKeyWPUZCRDNOPYWJI-UHFFFAOYSA-N
XLogP4.20
TPSA39.80 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;carbon monoxide;chromium;oct-4-yne?
The IUPAC name of benzene;carbon monoxide;chromium;oct-4-yne (CID 134898914) is benzene;carbon monoxide;chromium;oct-4-yne.
What is the SMILES notation for benzene;carbon monoxide;chromium;oct-4-yne?
The canonical SMILES for benzene;carbon monoxide;chromium;oct-4-yne is CCCC#CCCC.[C-]#[O+].[C-]#[O+].[Cr].c1ccccc1.
What is the InChIKey of benzene;carbon monoxide;chromium;oct-4-yne?
The InChIKey is WPUZCRDNOPYWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.C6H6.2CO.Cr/c1-3-5-7-8-6-4-2;1-2-4-6-5-3-1;2*1-2;/h3-6H2,1-2H3;1-6H;;;.
What are the key properties of benzene;carbon monoxide;chromium;oct-4-yne?
benzene;carbon monoxide;chromium;oct-4-yne has a molecular weight of 296.33 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbon monoxide;chromium;oct-4-yne is sourced from PubChem (CID 134898914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).